4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine

C15H17N5O2 — CID 23477932

IUPAC4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1ncnc(N(C)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O2/c1-3-9-16-14-13(20(21)22)15(18-11-17-14)19(2)10-12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,16,17,18)
InChIKeyZSFNTRAVYCNMBO-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.62
Rot. Bonds7

About 4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine

4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine (PubChem CID 23477932) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
PubChem CID23477932
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1ncnc(N(C)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O2/c1-3-9-16-14-13(20(21)22)15(18-11-17-14)19(2)10-12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,16,17,18)
InChIKeyZSFNTRAVYCNMBO-UHFFFAOYSA-N
XLogP2.62
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-benzyl-4-N-methyl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 23478125
4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487064
4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477908
4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477921
N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23478068
6-N-benzyl-4-N-ethyl-6-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23477888
4-N-benzyl-6-N-(2,5-dichlorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478001
4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 23477993
4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23488361
6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477994
4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 23477989
N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 23478055

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine (CID 23477932) is 4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine is C=CCNc1ncnc(N(C)Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine?
The InChIKey is ZSFNTRAVYCNMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-3-9-16-14-13(20(21)22)15(18-11-17-14)19(2)10-12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,16,17,18).
What are the key properties of 4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine?
4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine has a molecular weight of 299.33 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine is sourced from PubChem (CID 23477932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).